REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2d00_1_F DATA FIRST_RESID 1 DATA SEQUENCE MVPVRMAVIA DPETAQGFRL AGLEGYGASS AEEAQSLLET LVERGGYALV DATA SEQUENCE AVDEALLPDP ERAVERLMRG RDLPVLLPIA GLKEAFQGHD VEGYMRELVR DATA SEQUENCE KTIGFDIKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 V N 5.058 124.965 119.914 -0.012 0.000 2.785 2 V HA 0.515 4.636 4.120 0.000 0.000 0.300 2 V C -1.903 174.179 176.094 -0.019 0.000 1.062 2 V CA -0.947 61.343 62.300 -0.017 0.000 1.029 2 V CB 1.001 32.811 31.823 -0.021 0.000 1.024 2 V HN 0.725 nan 8.190 nan 0.000 0.477 3 P HA 0.229 nan 4.420 nan 0.000 0.271 3 P C -0.843 176.436 177.300 -0.035 0.000 1.216 3 P CA -0.150 62.935 63.100 -0.025 0.000 0.771 3 P CB 0.474 32.158 31.700 -0.027 0.000 0.864 4 V N 4.646 124.545 119.914 -0.024 0.000 2.432 4 V HA 0.266 4.386 4.120 0.000 0.000 0.275 4 V C 0.666 176.742 176.094 -0.030 0.000 1.043 4 V CA -0.260 62.025 62.300 -0.024 0.000 0.925 4 V CB 0.840 32.659 31.823 -0.006 0.000 0.985 4 V HN 0.439 nan 8.190 nan 0.000 0.466 5 R N 4.907 125.370 120.500 -0.061 0.000 2.255 5 R HA 0.629 4.969 4.340 0.000 0.000 0.326 5 R C -0.604 175.716 176.300 0.033 0.000 0.986 5 R CA -0.167 55.876 56.100 -0.095 0.000 0.847 5 R CB 1.089 31.200 30.300 -0.315 0.000 1.111 5 R HN 0.790 nan 8.270 nan 0.000 0.452 6 M N 3.507 123.175 119.600 0.114 0.000 2.395 6 M HA 0.693 5.173 4.480 0.000 0.000 0.307 6 M C -1.488 174.951 176.300 0.232 0.000 1.091 6 M CA -0.560 54.841 55.300 0.169 0.000 0.919 6 M CB 2.046 34.691 32.600 0.075 0.000 1.662 6 M HN 0.732 nan 8.290 nan 0.000 0.440 7 A N 3.574 126.521 122.820 0.212 0.000 2.350 7 A HA 0.871 5.191 4.320 0.000 0.000 0.318 7 A C -1.494 176.087 177.584 -0.005 0.000 1.132 7 A CA -0.674 51.449 52.037 0.142 0.000 0.811 7 A CB 1.842 20.887 19.000 0.076 0.000 1.313 7 A HN 0.644 nan 8.150 nan 0.000 0.454 8 V N 1.695 121.575 119.914 -0.056 0.000 2.483 8 V HA 0.392 4.512 4.120 0.000 0.000 0.297 8 V C -0.777 175.255 176.094 -0.104 0.000 1.027 8 V CA -0.065 62.098 62.300 -0.228 0.000 0.855 8 V CB 1.362 32.797 31.823 -0.646 0.000 0.995 8 V HN 0.696 nan 8.190 nan 0.000 0.424 9 I N 4.525 125.047 120.570 -0.079 0.000 2.355 9 I HA 0.828 4.998 4.170 0.000 0.000 0.288 9 I C 0.283 176.386 176.117 -0.023 0.000 0.999 9 I CA -0.124 61.169 61.300 -0.012 0.000 1.163 9 I CB 1.535 39.520 38.000 -0.025 0.000 1.316 9 I HN 0.762 nan 8.210 nan 0.000 0.454 10 A N 4.494 127.322 122.820 0.014 0.000 2.533 10 A HA 0.610 4.931 4.320 0.000 0.000 0.293 10 A C -1.396 176.222 177.584 0.057 0.000 1.228 10 A CA -0.783 51.279 52.037 0.041 0.000 0.689 10 A CB 1.038 20.089 19.000 0.085 0.000 1.303 10 A HN 0.747 nan 8.150 nan 0.000 0.444 11 D N -0.238 120.199 120.400 0.062 0.000 2.378 11 D HA 0.330 4.971 4.640 0.000 0.000 0.238 11 D C -2.075 174.259 176.300 0.058 0.000 1.180 11 D CA -0.740 53.290 54.000 0.050 0.000 0.895 11 D CB 0.322 41.148 40.800 0.044 0.000 1.192 11 D HN 0.092 nan 8.370 nan 0.000 0.438 12 P HA -0.194 nan 4.420 nan 0.000 0.216 12 P C 0.841 178.167 177.300 0.044 0.000 1.153 12 P CA 1.478 64.603 63.100 0.043 0.000 0.858 12 P CB 0.089 31.807 31.700 0.031 0.000 0.789 13 E N -1.415 118.808 120.200 0.037 0.000 2.072 13 E HA -0.097 4.253 4.350 0.000 0.000 0.190 13 E C 1.927 178.552 176.600 0.041 0.000 0.982 13 E CA 1.313 57.731 56.400 0.029 0.000 0.803 13 E CB -0.663 29.047 29.700 0.017 0.000 0.755 13 E HN 0.231 nan 8.360 nan 0.000 0.453 14 T N 1.296 115.890 114.554 0.067 0.000 2.635 14 T HA -0.236 4.114 4.350 0.000 0.000 0.267 14 T C 2.067 176.906 174.700 0.232 0.000 1.040 14 T CA 1.457 63.625 62.100 0.112 0.000 1.156 14 T CB -0.361 68.604 68.868 0.162 0.000 0.863 14 T HN 0.265 nan 8.240 nan 0.000 0.430 15 A N 1.258 124.207 122.820 0.216 0.000 1.948 15 A HA -0.243 4.077 4.320 0.000 0.000 0.220 15 A C 2.268 179.937 177.584 0.141 0.000 1.177 15 A CA 1.909 54.068 52.037 0.202 0.000 0.636 15 A CB -0.748 18.308 19.000 0.093 0.000 0.815 15 A HN 0.597 nan 8.150 nan 0.000 0.449 16 Q N -1.096 118.748 119.800 0.072 0.000 2.167 16 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 16 Q C 2.196 178.208 176.000 0.019 0.000 0.970 16 Q CA 1.101 56.921 55.803 0.029 0.000 0.855 16 Q CB -0.368 28.377 28.738 0.012 0.000 0.911 16 Q HN 0.704 nan 8.270 nan 0.000 0.438 17 G N -0.266 108.534 108.800 -0.000 0.000 2.403 17 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 17 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 17 G C 0.972 175.799 174.900 -0.122 0.000 1.154 17 G CA 0.239 45.286 45.100 -0.089 0.000 0.784 17 G HN 0.204 nan 8.290 nan 0.000 0.538 18 F N 1.160 121.098 119.950 -0.021 0.000 2.126 18 F HA -0.015 4.512 4.527 0.000 0.000 0.299 18 F C 2.932 178.711 175.800 -0.035 0.000 1.096 18 F CA 1.435 59.421 58.000 -0.023 0.000 1.255 18 F CB -0.149 38.839 39.000 -0.021 0.000 0.997 18 F HN -0.002 nan 8.300 nan 0.000 0.479 19 R N 0.069 120.639 120.500 0.116 0.000 2.081 19 R HA -0.123 4.217 4.340 0.000 0.000 0.235 19 R C 2.188 178.498 176.300 0.016 0.000 1.131 19 R CA 1.344 57.464 56.100 0.035 0.000 0.960 19 R CB -0.779 29.515 30.300 -0.011 0.000 0.856 19 R HN 0.317 nan 8.270 nan 0.000 0.436 20 L N 0.271 121.494 121.223 0.001 0.000 2.191 20 L HA -0.120 4.220 4.340 0.000 0.000 0.212 20 L C 2.182 179.044 176.870 -0.014 0.000 1.103 20 L CA 0.986 55.818 54.840 -0.014 0.000 0.769 20 L CB -0.347 41.695 42.059 -0.027 0.000 0.908 20 L HN 0.226 nan 8.230 nan 0.000 0.438 21 A N -0.582 122.229 122.820 -0.015 0.000 2.278 21 A HA 0.377 4.697 4.320 0.000 0.000 0.212 21 A C 1.617 179.216 177.584 0.026 0.000 1.213 21 A CA 0.601 52.633 52.037 -0.007 0.000 0.840 21 A CB -0.368 18.611 19.000 -0.035 0.000 0.866 21 A HN 0.499 nan 8.150 nan 0.000 0.489 22 G N -1.246 107.573 108.800 0.032 0.000 2.141 22 G HA2 -0.182 3.779 3.960 0.000 0.000 0.242 22 G HA3 -0.182 3.779 3.960 0.000 0.000 0.242 22 G C 0.004 174.936 174.900 0.053 0.000 0.982 22 G CA 0.316 45.435 45.100 0.032 0.000 0.662 22 G HN 0.408 nan 8.290 nan 0.000 0.527 23 L N -0.367 120.909 121.223 0.090 0.000 2.332 23 L HA 0.592 4.932 4.340 0.000 0.000 0.269 23 L C 0.719 177.621 176.870 0.053 0.000 1.016 23 L CA -0.863 54.040 54.840 0.105 0.000 0.809 23 L CB 1.571 43.759 42.059 0.216 0.000 1.280 23 L HN 0.235 nan 8.230 nan 0.000 0.447 24 E N 0.805 121.021 120.200 0.027 0.000 1.932 24 E HA 0.267 4.617 4.350 0.000 0.000 0.259 24 E C -0.187 176.333 176.600 -0.132 0.000 1.099 24 E CA -0.396 55.985 56.400 -0.033 0.000 0.970 24 E CB 0.534 30.305 29.700 0.119 0.000 1.143 24 E HN 0.714 nan 8.360 nan 0.000 0.441 25 G N 2.768 111.443 108.800 -0.207 0.000 2.377 25 G HA2 0.327 4.287 3.960 0.000 0.000 0.299 25 G HA3 0.327 4.287 3.960 0.000 0.000 0.299 25 G C -1.283 173.380 174.900 -0.394 0.000 1.150 25 G CA -0.314 44.675 45.100 -0.186 0.000 0.847 25 G HN 0.400 nan 8.290 nan 0.000 0.501 26 Y N 0.334 120.615 120.300 -0.032 0.000 2.361 26 Y HA 0.504 5.054 4.550 0.000 0.000 0.337 26 Y C 0.835 176.727 175.900 -0.014 0.000 0.965 26 Y CA -0.661 57.425 58.100 -0.024 0.000 1.091 26 Y CB 2.361 40.790 38.460 -0.052 0.000 1.182 26 Y HN 0.739 nan 8.280 nan 0.000 0.450 27 G N 1.490 110.359 108.800 0.115 0.000 2.390 27 G HA2 0.588 4.548 3.960 0.000 0.000 0.270 27 G HA3 0.588 4.548 3.960 0.000 0.000 0.270 27 G C -0.979 173.962 174.900 0.068 0.000 1.211 27 G CA -0.339 44.807 45.100 0.077 0.000 0.842 27 G HN 0.777 nan 8.290 nan 0.000 0.519 28 A N 1.546 124.394 122.820 0.047 0.000 2.422 28 A HA 0.677 4.998 4.320 0.000 0.000 0.302 28 A C 0.416 178.014 177.584 0.023 0.000 1.041 28 A CA -0.543 51.511 52.037 0.029 0.000 0.708 28 A CB 1.659 20.668 19.000 0.015 0.000 1.257 28 A HN 0.672 nan 8.150 nan 0.000 0.414 29 S N 0.475 116.185 115.700 0.017 0.000 2.554 29 S HA 0.338 4.809 4.470 0.000 0.000 0.226 29 S C 0.490 175.095 174.600 0.009 0.000 0.980 29 S CA 0.467 58.675 58.200 0.015 0.000 0.939 29 S CB -0.237 62.972 63.200 0.014 0.000 0.832 29 S HN 1.447 nan 8.310 nan 0.000 0.486 30 S N -0.315 115.389 115.700 0.006 0.000 2.615 30 S HA 0.762 5.232 4.470 0.000 0.000 0.269 30 S C 0.666 175.265 174.600 -0.003 0.000 1.161 30 S CA -0.304 57.898 58.200 0.002 0.000 0.817 30 S CB 1.011 64.211 63.200 0.000 0.000 1.131 30 S HN 0.045 nan 8.310 nan 0.000 0.467 31 A N 0.661 123.478 122.820 -0.005 0.000 1.933 31 A HA -0.004 4.316 4.320 0.000 0.000 0.218 31 A C 1.876 179.452 177.584 -0.013 0.000 1.175 31 A CA 2.097 54.129 52.037 -0.009 0.000 0.628 31 A CB -1.126 17.869 19.000 -0.008 0.000 0.814 31 A HN 0.911 nan 8.150 nan 0.000 0.444 32 E N -0.428 119.765 120.200 -0.011 0.000 2.285 32 E HA -0.090 4.260 4.350 0.000 0.000 0.194 32 E C 1.904 178.493 176.600 -0.018 0.000 0.997 32 E CA 0.980 57.371 56.400 -0.015 0.000 0.845 32 E CB -0.100 29.593 29.700 -0.012 0.000 0.782 32 E HN 0.732 nan 8.360 nan 0.000 0.491 33 E N -0.406 119.785 120.200 -0.014 0.000 2.106 33 E HA -0.185 4.165 4.350 0.000 0.000 0.192 33 E C 1.859 178.444 176.600 -0.025 0.000 0.984 33 E CA 0.909 57.300 56.400 -0.015 0.000 0.806 33 E CB -0.086 29.612 29.700 -0.003 0.000 0.750 33 E HN 0.300 nan 8.360 nan 0.000 0.458 34 A N 0.885 123.691 122.820 -0.024 0.000 1.877 34 A HA -0.261 4.060 4.320 0.000 0.000 0.216 34 A C 2.138 179.689 177.584 -0.054 0.000 1.186 34 A CA 1.818 53.833 52.037 -0.037 0.000 0.620 34 A CB -0.695 18.288 19.000 -0.028 0.000 0.822 34 A HN 0.297 nan 8.150 nan 0.000 0.443 35 Q N -0.006 119.767 119.800 -0.045 0.000 2.124 35 Q HA -0.138 4.203 4.340 0.000 0.000 0.202 35 Q C 2.241 178.204 176.000 -0.062 0.000 0.977 35 Q CA 2.047 57.820 55.803 -0.051 0.000 0.850 35 Q CB -0.507 28.209 28.738 -0.037 0.000 0.901 35 Q HN 0.583 nan 8.270 nan 0.000 0.429 36 S N -0.867 114.799 115.700 -0.056 0.000 2.359 36 S HA -0.140 4.330 4.470 0.000 0.000 0.224 36 S C 1.760 176.301 174.600 -0.098 0.000 1.035 36 S CA 1.401 59.564 58.200 -0.063 0.000 1.018 36 S CB -0.316 62.855 63.200 -0.048 0.000 0.876 36 S HN 0.509 nan 8.310 nan 0.000 0.448 37 L N 0.740 121.893 121.223 -0.118 0.000 2.093 37 L HA -0.029 4.312 4.340 0.000 0.000 0.208 37 L C 2.419 179.146 176.870 -0.239 0.000 1.085 37 L CA 0.868 55.590 54.840 -0.198 0.000 0.755 37 L CB -0.407 41.535 42.059 -0.195 0.000 0.904 37 L HN 0.349 nan 8.230 nan 0.000 0.435 38 L N -0.443 120.674 121.223 -0.177 0.000 2.046 38 L HA -0.222 4.118 4.340 0.000 0.000 0.208 38 L C 2.620 179.395 176.870 -0.158 0.000 1.077 38 L CA 1.115 55.850 54.840 -0.176 0.000 0.747 38 L CB -0.384 41.604 42.059 -0.117 0.000 0.896 38 L HN 0.263 nan 8.230 nan 0.000 0.432 39 E N 0.028 120.157 120.200 -0.119 0.000 2.077 39 E HA -0.193 4.158 4.350 0.000 0.000 0.193 39 E C 1.992 178.530 176.600 -0.104 0.000 0.989 39 E CA 2.025 58.370 56.400 -0.092 0.000 0.800 39 E CB -0.185 29.474 29.700 -0.067 0.000 0.746 39 E HN 0.243 nan 8.360 nan 0.000 0.452 40 T N 0.719 115.194 114.554 -0.133 0.000 2.746 40 T HA -0.100 4.250 4.350 0.000 0.000 0.267 40 T C 1.780 176.380 174.700 -0.166 0.000 1.039 40 T CA 1.427 63.446 62.100 -0.136 0.000 1.142 40 T CB -0.246 68.521 68.868 -0.168 0.000 0.866 40 T HN 0.132 nan 8.240 nan 0.000 0.444 41 L N 0.478 121.532 121.223 -0.280 0.000 2.056 41 L HA -0.054 4.286 4.340 0.000 0.000 0.207 41 L C 2.650 179.417 176.870 -0.171 0.000 1.078 41 L CA 0.731 55.340 54.840 -0.386 0.000 0.749 41 L CB -0.637 41.003 42.059 -0.698 0.000 0.901 41 L HN 0.132 nan 8.230 nan 0.000 0.433 42 V N -0.103 119.734 119.914 -0.130 0.000 2.295 42 V HA -0.282 3.839 4.120 0.000 0.000 0.246 42 V C 2.574 178.663 176.094 -0.009 0.000 1.049 42 V CA 1.990 64.263 62.300 -0.045 0.000 1.024 42 V CB -0.381 31.414 31.823 -0.047 0.000 0.648 42 V HN 0.420 nan 8.190 nan 0.000 0.447 43 E N 0.356 120.539 120.200 -0.027 0.000 2.110 43 E HA -0.201 4.150 4.350 0.000 0.000 0.193 43 E C 2.268 178.877 176.600 0.016 0.000 0.988 43 E CA 1.394 57.788 56.400 -0.010 0.000 0.804 43 E CB -0.251 29.435 29.700 -0.024 0.000 0.745 43 E HN 0.464 nan 8.360 nan 0.000 0.458 44 R N -1.403 119.117 120.500 0.034 0.000 2.083 44 R HA -0.047 4.294 4.340 0.000 0.000 0.237 44 R C 1.694 178.051 176.300 0.095 0.000 1.137 44 R CA 1.577 57.728 56.100 0.084 0.000 0.951 44 R CB -0.273 30.126 30.300 0.166 0.000 0.851 44 R HN 0.391 nan 8.270 nan 0.000 0.434 45 G N -2.442 106.439 108.800 0.136 0.000 2.201 45 G HA2 -0.204 3.756 3.960 0.000 0.000 0.212 45 G HA3 -0.204 3.756 3.960 0.000 0.000 0.212 45 G C 0.830 175.787 174.900 0.095 0.000 0.994 45 G CA 0.177 45.336 45.100 0.097 0.000 0.644 45 G HN 0.532 nan 8.290 nan 0.000 0.508 46 G N -0.258 108.590 108.800 0.080 0.000 2.430 46 G HA2 0.252 4.213 3.960 0.000 0.000 0.216 46 G HA3 0.252 4.213 3.960 0.000 0.000 0.216 46 G C 0.712 175.525 174.900 -0.144 0.000 1.146 46 G CA 0.507 45.522 45.100 -0.141 0.000 0.793 46 G HN 0.473 nan 8.290 nan 0.000 0.537 47 Y N 0.748 121.045 120.300 -0.005 0.000 2.544 47 Y HA 0.325 4.875 4.550 0.000 0.000 0.330 47 Y C 1.567 177.463 175.900 -0.007 0.000 1.136 47 Y CA -0.028 58.070 58.100 -0.004 0.000 1.417 47 Y CB 1.270 39.722 38.460 -0.012 0.000 1.229 47 Y HN 0.108 nan 8.280 nan 0.000 0.532 48 A N 3.618 126.492 122.820 0.089 0.000 2.072 48 A HA 0.193 4.513 4.320 0.000 0.000 0.216 48 A C 0.020 177.646 177.584 0.069 0.000 1.156 48 A CA 0.665 52.737 52.037 0.058 0.000 0.701 48 A CB 0.086 19.102 19.000 0.027 0.000 0.816 48 A HN 0.618 nan 8.150 nan 0.000 0.458 49 L N -1.222 120.061 121.223 0.101 0.000 2.549 49 L HA 0.545 4.885 4.340 0.000 0.000 0.259 49 L C -1.793 175.117 176.870 0.066 0.000 0.934 49 L CA -0.385 54.494 54.840 0.066 0.000 0.865 49 L CB 2.370 44.454 42.059 0.042 0.000 1.352 49 L HN -0.143 nan 8.230 nan 0.000 0.410 50 V N 4.326 124.247 119.914 0.012 0.000 2.380 50 V HA 0.779 4.899 4.120 0.000 0.000 0.286 50 V C 0.260 176.330 176.094 -0.040 0.000 1.015 50 V CA -0.306 61.974 62.300 -0.033 0.000 0.834 50 V CB 1.322 33.094 31.823 -0.086 0.000 1.009 50 V HN 0.931 nan 8.190 nan 0.000 0.428 51 A N 5.214 128.003 122.820 -0.053 0.000 2.320 51 A HA 0.763 5.083 4.320 0.000 0.000 0.287 51 A C -0.369 177.168 177.584 -0.078 0.000 1.181 51 A CA -0.268 51.731 52.037 -0.064 0.000 0.831 51 A CB 0.665 19.615 19.000 -0.084 0.000 1.102 51 A HN 0.693 nan 8.150 nan 0.000 0.513 52 V N 3.157 123.040 119.914 -0.053 0.000 2.604 52 V HA 0.223 4.343 4.120 0.000 0.000 0.305 52 V C -0.075 176.004 176.094 -0.025 0.000 1.043 52 V CA -0.932 61.341 62.300 -0.044 0.000 0.888 52 V CB 1.822 33.623 31.823 -0.037 0.000 0.995 52 V HN 0.962 nan 8.190 nan 0.000 0.429 53 D N 2.948 123.340 120.400 -0.014 0.000 2.450 53 D HA -0.012 4.629 4.640 0.000 0.000 0.247 53 D C 1.216 177.518 176.300 0.004 0.000 1.162 53 D CA 0.493 54.498 54.000 0.008 0.000 0.879 53 D CB 1.141 41.954 40.800 0.022 0.000 1.163 53 D HN 0.715 nan 8.370 nan 0.000 0.472 54 E N 2.510 122.714 120.200 0.006 0.000 2.187 54 E HA -0.274 4.076 4.350 0.000 0.000 0.199 54 E C 1.677 178.280 176.600 0.004 0.000 1.004 54 E CA 1.418 57.821 56.400 0.004 0.000 0.813 54 E CB 0.041 29.745 29.700 0.007 0.000 0.736 54 E HN 0.632 nan 8.360 nan 0.000 0.468 55 A N 0.232 123.057 122.820 0.008 0.000 2.121 55 A HA -0.094 4.227 4.320 0.000 0.000 0.218 55 A C 1.819 179.406 177.584 0.005 0.000 1.154 55 A CA 0.822 52.864 52.037 0.008 0.000 0.679 55 A CB -0.131 18.877 19.000 0.012 0.000 0.795 55 A HN 0.173 nan 8.150 nan 0.000 0.458 56 L N -1.347 119.878 121.223 0.003 0.000 2.667 56 L HA 0.320 4.661 4.340 0.000 0.000 0.232 56 L C -0.062 176.804 176.870 -0.008 0.000 1.138 56 L CA -0.057 54.782 54.840 -0.002 0.000 0.921 56 L CB 0.475 42.532 42.059 -0.002 0.000 1.180 56 L HN 0.262 nan 8.230 nan 0.000 0.487 57 L N 0.191 121.409 121.223 -0.007 0.000 2.480 57 L HA 0.414 4.754 4.340 0.000 0.000 0.253 57 L C -1.802 175.063 176.870 -0.007 0.000 1.324 57 L CA -1.251 53.582 54.840 -0.011 0.000 0.916 57 L CB 0.833 42.884 42.059 -0.013 0.000 1.160 57 L HN -0.217 nan 8.230 nan 0.000 0.503 58 P HA -0.073 nan 4.420 nan 0.000 0.216 58 P C -0.298 176.999 177.300 -0.005 0.000 1.153 58 P CA 1.096 64.194 63.100 -0.005 0.000 0.858 58 P CB 0.228 31.925 31.700 -0.005 0.000 0.789 59 D N -2.631 117.765 120.400 -0.007 0.000 2.323 59 D HA 0.163 4.803 4.640 0.000 0.000 0.242 59 D C -2.313 173.981 176.300 -0.009 0.000 1.347 59 D CA -2.019 51.977 54.000 -0.007 0.000 0.988 59 D CB 0.907 41.703 40.800 -0.007 0.000 1.314 59 D HN -0.169 nan 8.370 nan 0.000 0.564 60 P HA -0.039 nan 4.420 nan 0.000 0.220 60 P C 0.822 178.116 177.300 -0.011 0.000 1.148 60 P CA 0.889 63.982 63.100 -0.012 0.000 0.803 60 P CB 0.477 32.171 31.700 -0.010 0.000 0.782 61 E N -0.607 119.587 120.200 -0.009 0.000 2.158 61 E HA -0.102 4.248 4.350 0.000 0.000 0.191 61 E C 2.177 178.772 176.600 -0.010 0.000 0.982 61 E CA 0.365 56.760 56.400 -0.008 0.000 0.823 61 E CB -0.284 29.413 29.700 -0.006 0.000 0.766 61 E HN 0.199 nan 8.360 nan 0.000 0.468 62 R N 0.960 121.455 120.500 -0.010 0.000 2.096 62 R HA -0.113 4.227 4.340 0.000 0.000 0.235 62 R C 2.263 178.554 176.300 -0.014 0.000 1.127 62 R CA 1.171 57.265 56.100 -0.011 0.000 0.968 62 R CB -0.158 30.136 30.300 -0.010 0.000 0.861 62 R HN 0.130 nan 8.270 nan 0.000 0.440 63 A N 0.218 123.028 122.820 -0.016 0.000 1.877 63 A HA -0.125 4.195 4.320 0.000 0.000 0.216 63 A C 2.264 179.834 177.584 -0.022 0.000 1.186 63 A CA 1.646 53.671 52.037 -0.021 0.000 0.620 63 A CB -0.591 18.395 19.000 -0.024 0.000 0.822 63 A HN 0.204 nan 8.150 nan 0.000 0.443 64 V N 0.221 120.123 119.914 -0.019 0.000 2.343 64 V HA -0.247 3.873 4.120 0.000 0.000 0.247 64 V C 2.577 178.661 176.094 -0.015 0.000 1.051 64 V CA 2.200 64.490 62.300 -0.017 0.000 1.036 64 V CB -0.705 31.110 31.823 -0.013 0.000 0.654 64 V HN 0.735 nan 8.190 nan 0.000 0.451 65 E N 0.464 120.656 120.200 -0.013 0.000 2.077 65 E HA -0.238 4.112 4.350 0.000 0.000 0.193 65 E C 2.456 179.048 176.600 -0.013 0.000 0.989 65 E CA 1.309 57.702 56.400 -0.012 0.000 0.800 65 E CB -0.016 29.678 29.700 -0.010 0.000 0.746 65 E HN 0.554 nan 8.360 nan 0.000 0.452 66 R N 0.173 120.663 120.500 -0.016 0.000 2.081 66 R HA -0.095 4.245 4.340 0.000 0.000 0.235 66 R C 2.694 178.982 176.300 -0.021 0.000 1.131 66 R CA 1.200 57.289 56.100 -0.018 0.000 0.960 66 R CB -0.355 29.933 30.300 -0.020 0.000 0.856 66 R HN 0.238 nan 8.270 nan 0.000 0.436 67 L N 0.121 121.330 121.223 -0.024 0.000 2.013 67 L HA -0.244 4.096 4.340 0.000 0.000 0.212 67 L C 2.522 179.380 176.870 -0.020 0.000 1.073 67 L CA 1.248 56.073 54.840 -0.026 0.000 0.753 67 L CB -0.387 41.654 42.059 -0.029 0.000 0.890 67 L HN 0.247 nan 8.230 nan 0.000 0.432 68 M N -1.328 118.262 119.600 -0.016 0.000 2.236 68 M HA -0.079 4.401 4.480 0.000 0.000 0.266 68 M C 1.719 178.012 176.300 -0.012 0.000 1.070 68 M CA 1.391 56.684 55.300 -0.012 0.000 1.137 68 M CB -0.674 31.920 32.600 -0.010 0.000 1.378 68 M HN 0.166 nan 8.290 nan 0.000 0.426 69 R N 0.095 120.588 120.500 -0.012 0.000 2.727 69 R HA 0.342 4.683 4.340 0.000 0.000 0.410 69 R C 0.469 176.762 176.300 -0.011 0.000 1.101 69 R CA 0.122 56.215 56.100 -0.010 0.000 1.045 69 R CB 0.338 30.632 30.300 -0.009 0.000 1.380 69 R HN 0.395 nan 8.270 nan 0.000 0.587 70 G N 0.162 108.954 108.800 -0.013 0.000 2.524 70 G HA2 -0.029 3.931 3.960 0.000 0.000 0.165 70 G HA3 -0.029 3.931 3.960 0.000 0.000 0.165 70 G C 0.201 175.091 174.900 -0.015 0.000 1.427 70 G CA -0.442 44.650 45.100 -0.014 0.000 0.794 70 G HN 0.267 nan 8.290 nan 0.000 1.024 71 R N 1.209 121.699 120.500 -0.016 0.000 2.734 71 R HA 0.171 4.511 4.340 0.000 0.000 0.266 71 R C -1.395 174.895 176.300 -0.016 0.000 1.044 71 R CA 0.066 56.156 56.100 -0.017 0.000 1.128 71 R CB 0.342 30.631 30.300 -0.017 0.000 1.010 71 R HN -0.127 nan 8.270 nan 0.000 0.461 72 D N 3.032 123.422 120.400 -0.017 0.000 2.343 72 D HA 0.165 4.805 4.640 0.000 0.000 0.255 72 D C -0.023 176.265 176.300 -0.020 0.000 1.187 72 D CA 0.009 53.998 54.000 -0.018 0.000 0.875 72 D CB 0.810 41.598 40.800 -0.020 0.000 1.136 72 D HN 0.342 nan 8.370 nan 0.000 0.469 73 L N 3.644 124.855 121.223 -0.020 0.000 2.357 73 L HA 0.331 4.671 4.340 0.000 0.000 0.273 73 L C -1.615 175.238 176.870 -0.028 0.000 1.080 73 L CA -1.821 53.006 54.840 -0.021 0.000 0.803 73 L CB 0.269 42.318 42.059 -0.017 0.000 1.174 73 L HN 0.142 nan 8.230 nan 0.000 0.443 74 P HA 0.030 nan 4.420 nan 0.000 0.261 74 P C -0.406 176.874 177.300 -0.033 0.000 1.183 74 P CA -0.238 62.843 63.100 -0.032 0.000 0.761 74 P CB 0.225 31.912 31.700 -0.023 0.000 0.785 75 V N 3.977 123.864 119.914 -0.045 0.000 2.901 75 V HA -0.063 4.057 4.120 0.000 0.000 0.307 75 V C 0.584 176.664 176.094 -0.024 0.000 1.084 75 V CA 0.406 62.684 62.300 -0.037 0.000 1.184 75 V CB 0.321 32.113 31.823 -0.053 0.000 0.941 75 V HN 0.369 nan 8.190 nan 0.000 0.493 76 L N 4.930 126.145 121.223 -0.014 0.000 2.372 76 L HA 0.586 4.926 4.340 0.000 0.000 0.274 76 L C -0.861 176.006 176.870 -0.004 0.000 0.988 76 L CA -0.093 54.742 54.840 -0.008 0.000 0.833 76 L CB 1.488 43.543 42.059 -0.006 0.000 1.236 76 L HN 0.590 nan 8.230 nan 0.000 0.410 77 L N 7.571 128.793 121.223 -0.002 0.000 2.366 77 L HA 0.648 4.989 4.340 0.000 0.000 0.266 77 L C -2.142 174.731 176.870 0.004 0.000 1.010 77 L CA -1.289 53.552 54.840 0.002 0.000 0.879 77 L CB 1.002 43.062 42.059 0.001 0.000 1.228 77 L HN 0.443 nan 8.230 nan 0.000 0.439 78 P HA 0.315 nan 4.420 nan 0.000 0.271 78 P C -1.039 176.265 177.300 0.006 0.000 1.220 78 P CA -0.086 63.017 63.100 0.005 0.000 0.768 78 P CB 0.759 32.461 31.700 0.004 0.000 0.848 79 I N 1.484 122.059 120.570 0.008 0.000 2.545 79 I HA 0.457 4.627 4.170 0.000 0.000 0.292 79 I C 0.168 176.290 176.117 0.009 0.000 1.040 79 I CA -1.422 59.884 61.300 0.010 0.000 1.068 79 I CB 1.683 39.692 38.000 0.016 0.000 1.251 79 I HN 0.344 nan 8.210 nan 0.000 0.424 80 A N 3.550 126.375 122.820 0.010 0.000 2.320 80 A HA 0.624 4.945 4.320 0.000 0.000 0.287 80 A C 0.858 178.451 177.584 0.016 0.000 1.181 80 A CA 0.284 52.326 52.037 0.009 0.000 0.831 80 A CB 0.319 19.324 19.000 0.008 0.000 1.102 80 A HN 1.459 nan 8.150 nan 0.000 0.513 81 G N 1.846 110.647 108.800 0.003 0.000 2.289 81 G HA2 -0.188 3.772 3.960 0.000 0.000 0.280 81 G HA3 -0.188 3.772 3.960 0.000 0.000 0.280 81 G C 0.475 175.362 174.900 -0.022 0.000 1.089 81 G CA 0.299 45.395 45.100 -0.006 0.000 0.939 81 G HN 0.788 nan 8.290 nan 0.000 0.499 82 L N -1.020 120.171 121.223 -0.053 0.000 2.141 82 L HA -0.042 4.298 4.340 0.000 0.000 0.209 82 L C 2.956 179.609 176.870 -0.362 0.000 1.094 82 L CA 1.925 56.693 54.840 -0.120 0.000 0.763 82 L CB -0.354 41.660 42.059 -0.075 0.000 0.908 82 L HN 0.383 nan 8.230 nan 0.000 0.437 83 K N 0.238 120.458 120.400 -0.299 0.000 2.160 83 K HA -0.202 4.118 4.320 0.000 0.000 0.206 83 K C 1.723 178.004 176.600 -0.532 0.000 1.047 83 K CA 1.317 57.362 56.287 -0.404 0.000 0.930 83 K CB -0.108 32.304 32.500 -0.147 0.000 0.720 83 K HN 0.379 nan 8.250 nan 0.000 0.450 84 E N 0.078 120.053 120.200 -0.375 0.000 2.478 84 E HA -0.069 4.281 4.350 0.000 0.000 0.198 84 E C 1.469 177.642 176.600 -0.712 0.000 1.046 84 E CA 0.357 56.549 56.400 -0.346 0.000 0.870 84 E CB 0.123 29.742 29.700 -0.135 0.000 0.818 84 E HN 0.326 nan 8.360 nan 0.000 0.527 85 A N -0.001 122.220 122.820 -0.999 0.000 2.206 85 A HA 0.022 4.342 4.320 0.000 0.000 0.211 85 A C 1.452 178.683 177.584 -0.590 0.000 1.158 85 A CA 0.374 51.633 52.037 -1.297 0.000 0.761 85 A CB -0.345 18.169 19.000 -0.810 0.000 0.801 85 A HN 0.193 nan 8.150 nan 0.000 0.473 86 F N -0.487 119.292 119.950 -0.286 0.000 2.500 86 F HA 0.004 4.531 4.527 0.000 0.000 0.285 86 F C 2.415 178.133 175.800 -0.136 0.000 1.088 86 F CA 0.386 58.286 58.000 -0.167 0.000 1.432 86 F CB -0.031 38.898 39.000 -0.119 0.000 1.131 86 F HN 0.330 nan 8.300 nan 0.000 0.582 87 Q N 1.807 121.601 119.800 -0.011 0.000 2.491 87 Q HA 0.138 4.479 4.340 0.000 0.000 0.214 87 Q C 1.122 177.140 176.000 0.029 0.000 0.970 87 Q CA 0.473 56.284 55.803 0.013 0.000 0.960 87 Q CB -0.211 28.522 28.738 -0.008 0.000 0.996 87 Q HN 0.350 nan 8.270 nan 0.000 0.524 88 G N 0.196 108.991 108.800 -0.008 0.000 3.022 88 G HA2 0.059 4.019 3.960 0.000 0.000 0.157 88 G HA3 0.059 4.019 3.960 0.000 0.000 0.157 88 G C 0.193 175.284 174.900 0.317 0.000 1.691 88 G CA -0.226 44.944 45.100 0.117 0.000 1.079 88 G HN 0.562 nan 8.290 nan 0.000 0.549 89 H N -1.464 117.626 119.070 0.032 0.000 3.474 89 H HA 0.158 4.714 4.556 0.000 0.000 0.259 89 H C -0.992 174.364 175.328 0.047 0.000 1.164 89 H CA 0.074 56.144 56.048 0.036 0.000 1.078 89 H CB 1.280 31.060 29.762 0.030 0.000 1.957 89 H HN 0.470 nan 8.280 nan 0.000 0.765 90 D N 0.749 121.246 120.400 0.162 0.000 3.285 90 D HA 0.092 4.733 4.640 0.000 0.000 0.273 90 D C 1.111 177.498 176.300 0.145 0.000 1.295 90 D CA -0.141 53.939 54.000 0.134 0.000 0.762 90 D CB 0.293 41.170 40.800 0.129 0.000 1.379 90 D HN -0.127 nan 8.370 nan 0.000 0.612 91 V N 1.632 121.625 119.914 0.132 0.000 2.277 91 V HA -0.355 3.765 4.120 0.000 0.000 0.253 91 V C 2.465 178.662 176.094 0.171 0.000 1.067 91 V CA 2.605 64.996 62.300 0.152 0.000 1.047 91 V CB -0.764 31.174 31.823 0.191 0.000 0.649 91 V HN 0.685 nan 8.190 nan 0.000 0.447 92 E N 0.860 121.136 120.200 0.127 0.000 2.118 92 E HA -0.177 4.173 4.350 0.000 0.000 0.195 92 E C 2.201 178.865 176.600 0.106 0.000 0.992 92 E CA 1.757 58.219 56.400 0.103 0.000 0.804 92 E CB -0.617 29.128 29.700 0.074 0.000 0.741 92 E HN 0.569 nan 8.360 nan 0.000 0.458 93 G N -0.065 108.806 108.800 0.119 0.000 2.510 93 G HA2 -0.188 3.772 3.960 0.000 0.000 0.212 93 G HA3 -0.188 3.772 3.960 0.000 0.000 0.212 93 G C 1.287 176.253 174.900 0.110 0.000 1.151 93 G CA 0.275 45.433 45.100 0.097 0.000 0.817 93 G HN 0.356 nan 8.290 nan 0.000 0.534 94 Y N 0.542 120.861 120.300 0.031 0.000 2.241 94 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 94 Y C 2.591 178.498 175.900 0.011 0.000 1.166 94 Y CA 1.991 60.103 58.100 0.019 0.000 1.203 94 Y CB 0.062 38.534 38.460 0.019 0.000 0.977 94 Y HN 0.207 nan 8.280 nan 0.000 0.529 95 M N 0.015 119.742 119.600 0.212 0.000 2.193 95 M HA -0.024 4.457 4.480 0.000 0.000 0.265 95 M C 2.327 178.641 176.300 0.024 0.000 1.071 95 M CA 1.429 56.802 55.300 0.123 0.000 1.140 95 M CB -0.461 32.226 32.600 0.145 0.000 1.369 95 M HN 0.165 nan 8.290 nan 0.000 0.423 96 R N -0.433 120.084 120.500 0.029 0.000 2.091 96 R HA -0.202 4.138 4.340 0.000 0.000 0.238 96 R C 1.984 178.272 176.300 -0.021 0.000 1.136 96 R CA 1.748 57.855 56.100 0.012 0.000 0.959 96 R CB -0.138 30.176 30.300 0.024 0.000 0.856 96 R HN 0.192 nan 8.270 nan 0.000 0.437 97 E N 0.501 120.661 120.200 -0.066 0.000 2.072 97 E HA -0.125 4.225 4.350 0.000 0.000 0.190 97 E C 1.850 178.363 176.600 -0.145 0.000 0.982 97 E CA 0.867 57.202 56.400 -0.107 0.000 0.803 97 E CB -0.237 29.377 29.700 -0.143 0.000 0.755 97 E HN 0.356 nan 8.360 nan 0.000 0.453 98 L N -0.411 120.681 121.223 -0.219 0.000 2.131 98 L HA -0.140 4.200 4.340 0.000 0.000 0.210 98 L C 1.956 178.779 176.870 -0.077 0.000 1.092 98 L CA 0.772 55.494 54.840 -0.196 0.000 0.759 98 L CB 0.050 41.964 42.059 -0.243 0.000 0.903 98 L HN 0.058 nan 8.230 nan 0.000 0.435 99 V N -0.490 119.400 119.914 -0.039 0.000 2.407 99 V HA -0.201 3.919 4.120 0.000 0.000 0.245 99 V C 2.524 178.629 176.094 0.019 0.000 1.041 99 V CA 1.707 64.005 62.300 -0.002 0.000 1.040 99 V CB -0.585 31.244 31.823 0.010 0.000 0.671 99 V HN 0.494 nan 8.190 nan 0.000 0.455 100 R N 1.081 121.590 120.500 0.016 0.000 2.083 100 R HA -0.249 4.091 4.340 0.000 0.000 0.237 100 R C 2.306 178.612 176.300 0.011 0.000 1.137 100 R CA 2.286 58.408 56.100 0.036 0.000 0.951 100 R CB -0.404 29.908 30.300 0.020 0.000 0.851 100 R HN 0.449 nan 8.270 nan 0.000 0.434 101 K N -0.541 119.844 120.400 -0.024 0.000 2.059 101 K HA -0.170 4.151 4.320 0.000 0.000 0.212 101 K C 1.595 178.184 176.600 -0.018 0.000 1.050 101 K CA 2.371 58.636 56.287 -0.037 0.000 0.927 101 K CB -0.144 32.313 32.500 -0.071 0.000 0.714 101 K HN 0.296 nan 8.250 nan 0.000 0.447 102 T N 1.415 115.963 114.554 -0.010 0.000 2.612 102 T HA -0.075 4.275 4.350 0.000 0.000 0.251 102 T C 1.857 176.570 174.700 0.022 0.000 1.090 102 T CA 1.516 63.617 62.100 0.002 0.000 1.198 102 T CB -0.318 68.551 68.868 0.002 0.000 0.878 102 T HN 0.455 nan 8.240 nan 0.000 0.401 103 I N -0.070 120.527 120.570 0.046 0.000 2.493 103 I HA 0.255 4.425 4.170 0.000 0.000 0.254 103 I C 1.131 177.306 176.117 0.097 0.000 1.160 103 I CA 0.601 61.950 61.300 0.080 0.000 1.445 103 I CB -1.292 36.771 38.000 0.104 0.000 1.086 103 I HN 0.421 nan 8.210 nan 0.000 0.433 104 G N 1.602 110.448 108.800 0.076 0.000 3.429 104 G HA2 -0.207 3.753 3.960 0.000 0.000 0.605 104 G HA3 -0.207 3.753 3.960 0.000 0.000 0.605 104 G C -0.775 174.177 174.900 0.087 0.000 0.973 104 G CA -0.094 45.024 45.100 0.029 0.000 0.774 104 G HN 0.514 nan 8.290 nan 0.000 0.422 105 F N 1.250 121.191 119.950 -0.015 0.000 2.837 105 F HA 0.113 4.640 4.527 0.000 0.000 0.274 105 F C -0.245 175.547 175.800 -0.013 0.000 0.856 105 F CA -0.590 57.403 58.000 -0.012 0.000 1.204 105 F CB 0.745 39.739 39.000 -0.010 0.000 1.439 105 F HN 0.576 nan 8.300 nan 0.000 0.797 106 D N 5.874 126.376 120.400 0.170 0.000 2.498 106 D HA 0.193 4.833 4.640 0.000 0.000 0.229 106 D C 0.283 176.678 176.300 0.159 0.000 1.188 106 D CA -0.037 54.036 54.000 0.121 0.000 1.028 106 D CB 0.167 41.001 40.800 0.057 0.000 1.087 106 D HN 0.474 nan 8.370 nan 0.000 0.510 107 I N -0.334 120.322 120.570 0.143 0.000 2.692 107 I HA 0.162 4.332 4.170 0.000 0.000 0.284 107 I C 0.074 176.221 176.117 0.050 0.000 1.159 107 I CA -0.554 60.796 61.300 0.083 0.000 1.423 107 I CB 0.825 38.824 38.000 -0.002 0.000 1.380 107 I HN -0.112 nan 8.210 nan 0.000 0.580 108 K N 7.928 128.349 120.400 0.035 0.000 2.081 108 K HA 0.324 4.644 4.320 0.000 0.000 0.230 108 K C -0.225 176.382 176.600 0.013 0.000 1.199 108 K CA 0.071 56.373 56.287 0.026 0.000 1.130 108 K CB -0.567 31.947 32.500 0.023 0.000 1.386 108 K HN 0.622 nan 8.250 nan 0.000 0.280 109 L N 0.000 121.234 121.223 0.018 0.000 2.949 109 L HA 0.000 4.340 4.340 0.000 0.000 0.249 109 L CA 0.000 54.850 54.840 0.016 0.000 0.813 109 L CB 0.000 42.072 42.059 0.022 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502